4-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 818839
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1nc(cn1CCNc1cc(C(=O)NC(C)C)ncc1)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCCn1nnc(c1)C)C
• InChI: InChI=1S/C14H20N6O/c1-10(2)17-14(21)13-8-12(4-5-16-13)15-6-7-20-9-11(3)18-19-20/h4-5,8-10H,6-7H2,1-3H3,(H,15,16)(H,17,21)
• InChIKey: DBDGIYWUUNVCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-{[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]amino}pyridine-2-carboxamide
• 别名: N-isopropyl-4-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.712137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36275908
• LogD (pH = 7.4): 0.44087452
• Log P: 0.44197643
• 摩尔折射率: 92.8063 cm^3
• 极化性: 29.852026 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.35
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6